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PUBCHEM-ZINC04655664

 MMsINC code: MMs03147761
Type: Neutral
Formula: C21H38N2O4
SMILES:   O(CC(O)CNC(C)C)c1c(cccc1OCC(O)CNC(C)C)C(C)C
InChI:   InChI=1/C21H38N2O4/c1-14(2)19-8-7-9-20(26-12-17(24)10-22-15(3)4)21(19)27-13-18(25)11-23-16(5)6/h7-9,14-18,22-25H,10-13H2,1-6H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.545 g/mol  logS: -3.11419  SlogP: 2.2854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501387  Sterimol/B1: 2.40104  Sterimol/B2: 2.44607  Sterimol/B3: 4.47424
  Sterimol/B4: 11.7667  Sterimol/L: 18.1282 
 
 Surface and Volume Properties
  Accessible surface: 754.029  Positive charged surface: 546.463  Negative charged surface: 207.565  Volume: 412.75
  Hydrophobic surface: 531.862  Hydrophilic surface: 222.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03147762
PUBCHEM-ZINC04655664